pub fn compute_stda_uvvis(
elements: &[u8],
positions: &[[f64; 3]],
sigma: f64,
e_min: f64,
e_max: f64,
n_points: usize,
broadening: BroadeningType,
) -> Result<StdaUvVisSpectrum, String>Expand description
Compute an sTDA UV-Vis spectrum with proper oscillator strengths.
Uses EHT/xTB molecular orbital transitions with transition dipole moment evaluation and configurable broadening (Gaussian or Lorentzian).